
 CHEMBL268558

 48 52  0  0  0  0  0  0  0  0999 V2000
    0.6292    1.1597   -0.1210 C   0  0  0  0  0
   -0.9196    1.1564   -0.0238 C   0  0  0  0  0
   -1.5100    0.0371   -0.7943 N   0  0  0  0  0
   -0.8662   -1.2693   -0.5350 C   0  0  0  0  0
    0.6725   -1.1724   -0.6276 C   0  0  0  0  0
    1.2985   -0.1222    0.2030 N   0  0  0  0  0
    1.2472   -0.3772    1.6483 C   0  0  0  0  0
    1.9385   -1.6431    2.0375 C   0  0  0  0  0
    3.2792   -2.0125    2.0433 C   0  0  0  0  0
    4.5562   -1.3835    1.6454 C   0  0  0  0  0
    4.6345   -0.1490    0.9951 C   0  0  0  0  0
    5.8739    0.3901    0.6347 C   0  0  0  0  0
    7.0525   -0.2934    0.9236 C   0  0  0  0  0
    6.9985   -1.5283    1.5665 C   0  0  0  0  0
    5.7624   -2.0821    1.9216 C   0  0  0  0  0
    5.7214   -3.4064    2.5676 C   0  0  0  0  0
    4.5330   -3.9489    2.8713 C   0  0  0  0  0
    3.3292   -3.2890    2.6215 N   0  0  0  0  0
    2.0934   -3.7607    2.9066 N   0  0  0  0  0
    1.2742   -2.7696    2.5761 C   0  0  0  0  0
   -2.8958    0.0700   -1.0127 C   0  0  0  0  0
   -3.5452    1.2643   -1.3791 C   0  0  0  0  0
   -4.9207    1.3172   -1.6468 C   0  0  0  0  0
   -5.6836    0.1611   -1.5698 C   0  0  0  0  0
   -5.0808   -1.0402   -1.2275 C   0  0  0  0  0
   -3.7051   -1.0798   -0.9559 C   0  0  0  0  0
   -7.3672    0.2142   -1.9131 Cl  0  0  0  0  0
    0.9074    1.4298   -1.1485 H   0  0  0  0  0
    1.0312    1.9624    0.5096 H   0  0  0  0  0
   -1.2526    2.1314   -0.3909 H   0  0  0  0  0
   -1.2327    1.0804    1.0250 H   0  0  0  0  0
   -1.1590   -1.6417    0.4543 H   0  0  0  0  0
   -1.1781   -2.0039   -1.2871 H   0  0  0  0  0
    1.1142   -2.1536   -0.4224 H   0  0  0  0  0
    0.9370   -0.9618   -1.6735 H   0  0  0  0  0
    0.2144   -0.4018    2.0172 H   0  0  0  0  0
    1.7410    0.4461    2.1815 H   0  0  0  0  0
    3.7426    0.4101    0.7396 H   0  0  0  0  0
    5.9150    1.3470    0.1186 H   0  0  0  0  0
    8.0117    0.1311    0.6406 H   0  0  0  0  0
    7.9252   -2.0563    1.7784 H   0  0  0  0  0
    6.6499   -3.9257    2.7761 H   0  0  0  0  0
    4.4378   -4.9212    3.3372 H   0  0  0  0  0
    0.2132   -2.8985    2.7480 H   0  0  0  0  0
   -2.9845    2.1849   -1.5071 H   0  0  0  0  0
   -5.3764    2.2614   -1.9307 H   0  0  0  0  0
   -5.6648   -1.9551   -1.1742 H   0  0  0  0  0
   -3.2912   -2.0485   -0.6922 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8 20  1  0  0  0
  8  9  2  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL268558

>  <PubChem CID>
44263882

>  <Formula>
C22H21ClN4

>  <Molecular Weight>
376.888000

>  <IUPAC Name>
1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrazolo[5,1-a]isoquinoline

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1CC2=C3C4=CC=CC=C4C=CN3N=C2)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1CN(CCN1CC2=C3C4=CC=CC=C4C=CN3N=C2)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C22H21ClN4/c23-19-5-7-20(8-6-19)26-13-11-25(12-14-26)16-18-15-24-27-10-9-17-3-1-2-4-21(17)22(18)27/h1-10,15H,11-14,16H2

>  <InChI Key>
DUEAFIKCLDPEGV-UHFFFAOYSA-N

